THE COMPUTATIONAL PHYSICS of ATOMISTIC SIMULATIONS
Two general approaches - Molecular Dynamics and Simulated Annealing.
MOLECULAR DYNAMICS - Solve Newton's
equations with appropriate
Mimic all experimental process such as heating, cooling,
applying pressure. REAL dynamics, real processes. Finite temperatures much
harder than T=0. Deterministic, although at finite temperatures randomness
in selection of initial thermalization.
SIMULATED ANNEALING - Find equilibrium states efficiently and reliably.
Does not follow true developments in time.
Easier to do at finite temperatures. Stochastic, working within ensemble.
Best to be able to use both algorithms as appropriate; both use same